3-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 720390
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2CC(c3nc(n[nH]3)C)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C17H21N5O2/c1-10-18-15(21-20-10)12-5-3-7-22(9-12)17(24)13-8-11-4-2-6-14(11)19-16(13)23/h8,12H,2-7,9H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: FJHZDRVNQDRIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.57983637
• LogD (pH = 7.4): 0.57113737
• Log P: 0.5800542
• 摩尔折射率: 92.1269 cm^3
• 极化性: 33.584694 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.070305
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.58
• LOG S: -2.4
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2